MMsINC Database Search


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MMsINC code: MMs02093235

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O(C)c1ccc(cc1)Cc1c(nc(nc1N)-c1ccccc1)N

InChI:

InChI=1/C18H18N4O/c1-23-14-9-7-12(8-10-14)11-15-16(19)21-18(22-17(15)20)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H4,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9098 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -4.89099	SlogP: 2.90737	Reactive groups: 0

Topological Properties
Globularity: 0.127607	Sterimol/B1: 2.2502	Sterimol/B2: 2.4727	Sterimol/B3: 6.00649
Sterimol/B4: 6.67965	Sterimol/L: 16.8112

Surface and Volume Properties
Accessible surface: 566.091	Positive charged surface: 373.455	Negative charged surface: 186.821	Volume: 301.5
Hydrophobic surface: 424.082	Hydrophilic surface: 142.009

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.